Phosphoric acid mono-[3,4-dihydroxy-5-(6-oxo-2-propyl-1,6-dihydro-purin-9-yl)-tetrahydro-furan-2-ylmethyl] ester

ID: ALA609835

Chembl Id: CHEMBL609835

PubChem CID: 135976442

Max Phase: Preclinical

Molecular Formula: C13H19N4O8P

Molecular Weight: 390.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1nc(O)c2ncn(C3O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]3O)c2n1

Standard InChI:  InChI=1S/C13H19N4O8P/c1-2-3-7-15-11-8(12(20)16-7)14-5-17(11)13-10(19)9(18)6(25-13)4-24-26(21,22)23/h5-6,9-10,13,18-19H,2-4H2,1H3,(H,15,16,20)(H2,21,22,23)/t6-,9-,10-,13?/m0/s1

Standard InChI Key:  BRUTXTPUNYEJLI-ZUGMGOFCSA-N

Alternative Forms

1. Parent:

   

   ALA609835

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 390.29

Molecular Weight (Monoisotopic): 390.0941

AlogP: -0.79

#Rotatable Bonds: 6

Polar Surface Area: 180.28

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.22

CX Basic pKa: 0.01

CX LogP: -0.43

CX LogD: -3.64

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: 0.62

References

1. Wong CG, Meyer RB..  (1984)  Inhibitors of inosinic acid dehydrogenase. 2-Substituted inosinic acids.,  27  (4): [PMID:6142953] [10.1021/jm00370a003]

Source

Source(1):

• Scientific Literature